83 lines
5.1 KiB
YAML
83 lines
5.1 KiB
YAML
---
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lammps_version: 27 Jun 2024
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date_generated: Sat Aug 3 05:18:10 2024
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epsilon: 2e-13
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skip_tests:
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prerequisites: ! |
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atom full
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fix efield
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pre_commands: ! ""
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post_commands: ! |
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region half block 0 EDGE EDGE EDGE EDGE EDGE
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fix move all nve
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fix test solute efield 0.1 0.1 0.1 region half
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fix_modify test virial yes
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input_file: in.fourmol
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natoms: 29
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run_stress: ! |2-
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1.1952991612400572e+00 1.9458378941195973e+00 -3.1399685374218067e-01 1.9458378941195973e+00 -3.1399685374218067e-01 -3.1399685374218067e-01
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global_scalar: -2.8271402016174743
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global_vector: ! |-
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3 0.714877019 0.714877019 0.714877019
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run_pos: ! |2
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1 -2.7045544267594451e-01 2.4912166019685822e+00 -1.6695849059635184e-01
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2 3.1018807308872043e-01 2.9613824992537054e+00 -8.5451341034634976e-01
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3 -7.0398522058947322e-01 1.2305512072388067e+00 -6.2777526224244928e-01
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4 -1.5818158598237539e+00 1.4837406685219747e+00 -1.2538712289964413e+00
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5 -9.0719766361550869e-01 9.2652106309487758e-01 3.9954210561110615e-01
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6 2.4839671048943934e-01 2.8321454813579594e-01 -1.2313629529301522e+00
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7 3.4137226352901573e-01 -2.2705850565291268e-02 -2.5292771877179940e+00
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8 1.1742937381304772e+00 -4.8869971067092416e-01 -6.3789129582159454e-01
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9 1.3801987212014966e+00 -2.5260185032175775e-01 2.8367288614627556e-01
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10 2.0510893382844797e+00 -1.4603963461183076e+00 -9.8322611646863767e-01
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11 1.7878463761660366e+00 -1.9921439817804589e+00 -1.8890176081342092e+00
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12 3.0062586771306821e+00 -4.9017539959445044e-01 -1.6232318847185860e+00
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13 4.0515821577162132e+00 -8.9197763947222353e-01 -1.6399580523514123e+00
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14 2.6067389840655895e+00 -4.1784951184010455e-01 -2.6633592107831059e+00
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15 2.9695708184747542e+00 5.5426725757257678e-01 -1.2341598570495227e+00
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16 2.6747897395942046e+00 -2.4123318638319629e+00 -2.3363982556475746e-02
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17 2.2152925442877871e+00 -2.0898585238459857e+00 1.1962610713975930e+00
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18 2.1369701704017099e+00 3.0158507413498374e+00 -3.5179348337177054e+00
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19 1.5355837136087132e+00 2.6255292355373534e+00 -4.2353987779877320e+00
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20 2.7727573005677151e+00 3.6923910449608841e+00 -3.9330842459132369e+00
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21 4.9040128073207940e+00 -4.0752348172950823e+00 -3.6210314709899856e+00
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22 4.3582355554440992e+00 -4.2126119427286479e+00 -4.4612844196314594e+00
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23 5.7439382849307572e+00 -3.5821957939274527e+00 -3.8766361295935923e+00
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24 2.0689243582418086e+00 3.1513346907293047e+00 3.1550389754837957e+00
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25 1.3045351331490909e+00 3.2665125705844211e+00 2.5111855257431528e+00
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26 2.5809237402711287e+00 4.0117602605483382e+00 3.2212060529089905e+00
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27 -1.9611343130333108e+00 -4.3563411931345026e+00 2.1098293115512203e+00
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28 -2.7473562684514778e+00 -4.0200819932382421e+00 1.5830052163435122e+00
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29 -1.3126000191360516e+00 -3.5962518039482134e+00 2.2746342468738145e+00
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run_vel: ! |2
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1 8.1708759711752975e-03 1.6517639874638803e-02 4.7902879389058340e-03
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2 5.5964331165928010e-03 5.3239383069183226e-03 -1.2861059284729340e-03
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3 -8.2292637161143403e-03 -1.2926128087381868e-02 -4.0984161443673173e-03
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4 -3.7697526145864203e-03 -6.5725127853647532e-03 -1.1187560499435428e-03
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5 -1.1022006462580933e-02 -9.8906385073934400e-03 -2.8410749782010383e-03
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6 -3.9598958324881833e-02 4.6903198210396124e-02 3.7196915155023061e-02
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7 8.4653619788661264e-04 -1.0186461918106198e-02 -5.1609252834488979e-02
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8 7.8471683791752362e-03 -3.4193297369123185e-03 3.4507457170165158e-02
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9 1.7075694205393051e-03 3.8777304373514639e-03 1.5162863367694195e-02
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10 2.9215614627888371e-02 -2.9240701545949585e-02 -1.5006701597915331e-02
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11 -4.7405866731533063e-03 -3.7068192956066894e-03 -2.3045121721450897e-03
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12 2.2290126422970895e-03 -3.8809497069252735e-04 -3.1047965880797879e-03
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13 2.7935114371385635e-03 5.8586940588092181e-03 -7.5304481929041461e-04
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14 3.5665654501702677e-03 -5.7512922858593447e-03 -3.9089424767000365e-03
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15 -1.8139594485811841e-03 -5.8166150528014202e-03 6.3351631624150228e-03
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16 1.8770941362463107e-02 -1.3183631365002509e-02 -4.5573108750104258e-02
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17 -1.2963606226862703e-02 9.6937549225388098e-03 3.7247063085491160e-02
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18 -8.0065796921844994e-04 -8.6270475993526386e-04 -1.4483040616159767e-03
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19 1.2452390834561398e-03 -2.5061097124141909e-03 7.2998631012995037e-03
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20 3.5930060224885880e-03 3.6938860305007859e-03 3.2322732691378851e-03
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21 -1.4689220363177679e-03 -2.7352129611332672e-04 7.0581624058295423e-04
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22 -7.0694199254319502e-03 -4.2577148923730627e-03 2.8079117602693848e-04
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23 6.0446963117453028e-03 -1.4000131613672311e-03 2.5819754846776498e-03
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24 3.1926367807141078e-04 -9.9445664297286344e-04 1.4999997144977506e-04
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25 1.3789754489252368e-04 -4.4335894881614556e-03 -8.1808136766960712e-04
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26 2.0485904035389417e-03 2.7813358635286672e-03 4.3245727149205113e-03
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27 4.5604120798143960e-04 -1.0305522996113417e-03 2.1188058145416919e-04
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28 -6.2544520867286509e-03 1.4127711163405992e-03 -1.8429821880090427e-03
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29 6.4110631523949977e-04 3.1273432721623255e-03 3.7253671106301819e-03
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...
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